(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine

C15H16BrCl2N3 — CID 172596270

IUPAC(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(Cl)nc(Cl)c2\1
InChIInChI=1S/C15H16BrCl2N3/c1-5-7(3)19-13-9(6-2)10-12(8(4)11(13)16)20-15(18)21-14(10)17/h6-7H,5H2,1-4H3/b9-6-,19-13-
InChIKeyXSZQPGQHKYLBDO-DHQJCBLHSA-N
MW389.12 g/mol
LogP5.57
Rot. Bonds2

About (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine

(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine (PubChem CID 172596270) has the molecular formula C15H16BrCl2N3 and a molecular weight of 389.12 g/mol. Its IUPAC name is (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine.

Molecular Properties

Compound Name(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine
PubChem CID172596270
Molecular FormulaC15H16BrCl2N3
Molecular Weight389.12 g/mol
Exact Mass386.99
IUPAC Name(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(Cl)nc(Cl)c2\1
InChIInChI=1S/C15H16BrCl2N3/c1-5-7(3)19-13-9(6-2)10-12(8(4)11(13)16)20-15(18)21-14(10)17/h6-7H,5H2,1-4H3/b9-6-,19-13-
InChIKeyXSZQPGQHKYLBDO-DHQJCBLHSA-N
XLogP5.57
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.12
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine with MolForge

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Related Compounds

(5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane
CID 172596607
2,4-dichloro-5-methyl-7H-cyclopenta[d]pyrimidine
CID 59073944
4-Chloro-6,6-dimethyl-5,6-dihydroquinazoline
CID 86647861
4-Chloro-6,6,8-trimethyl-5,6-dihydroquinazoline
CID 87167347
4-Chloro-6,6,7-trimethyl-5,6-dihydroquinazoline
CID 87167476
4-Chloro-6-(3,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidine
CID 87946124
(2,4-dichloro-5H-quinazolin-6-ylidene)methanone
CID 88492111
4-Chloro-6,7-dimethyl-5,6-dihydroquinazoline
CID 90006241
4-Chloro-6,8-dimethyl-5,6-dihydroquinazoline
CID 90006271
2,4-Dichloro-7,7-dimethylcyclopenta[d]pyrimidine
CID 117989850
2,4-Dichloro-6-methyl-7,8-dihydroquinazoline
CID 144210415
4-Chloro-5,8-dimethyl-7,8-dihydroquinazoline
CID 145143896

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine?
The IUPAC name of (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine (CID 172596270) is (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine.
What is the SMILES notation for (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine?
The canonical SMILES for (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine is C/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(Cl)nc(Cl)c2\1.
What is the InChIKey of (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine?
The InChIKey is XSZQPGQHKYLBDO-DHQJCBLHSA-N. The full InChI is InChI=1S/C15H16BrCl2N3/c1-5-7(3)19-13-9(6-2)10-12(8(4)11(13)16)20-15(18)21-14(10)17/h6-7H,5H2,1-4H3/b9-6-,19-13-.
What are the key properties of (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine?
(5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine has a molecular weight of 389.12 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-bromo-N-butan-2-yl-2,4-dichloro-5-ethylidene-8-methylquinazolin-6-imine is sourced from PubChem (CID 172596270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).